Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
CO- |
carbon monoxide anion |
1.284 |
1 |
2 |
CO |
Carbon monoxide |
1.167 |
1 |
2 |
CO+ |
carbon monoxide cation |
1.151 |
1 |
2 |
HCO- |
formyl anion |
1.260 |
1 |
3 |
HCO |
Formyl radical |
1.214 |
1 |
3 |
HCO+ |
Formyl cation |
1.137 |
1 |
3 |
COH+ |
Carbon Monoxide, protonated |
1.197 |
1 |
2 |
H2CO- |
formaldehyde anion |
1.336 |
1 |
2 |
H2CO |
Formaldehyde |
1.237 |
1 |
2 |
H2CO+ |
formaldehyde cation |
1.225 |
1 |
2 |
CH3O- |
methoxy anion |
1.328 |
1 |
2 |
CH3O+ |
Methoxy cation |
1.359 |
1 |
2 |
CH2OH |
Hydroxymethyl radical |
1.409 |
1 |
2 |
CH2OH+ |
hydroxymethyl cation |
1.283 |
1 |
2 |
CH3OH- |
Methyl alcohol anion |
1.375 |
1 |
2 |
CH3OH+ |
Methyl alcohol cation |
1.431 |
1 |
2 |
CO2 |
Carbon dioxide |
1.195 |
1 |
2 |
|
|
1.195 |
1 |
3 |
CCO |
Dicarbon monoxide |
1.203 |
2 |
3 |
NCO |
isocyanato radical |
1.222 |
2 |
3 |
OCS |
Carbonyl sulfide |
1.190 |
1 |
2 |
OCSe |
Carbonyl selenide |
1.191 |
1 |
2 |
FCO |
Carbonyl fluoride |
1.206 |
2 |
3 |
FCO+ |
Carbonyl fluoride cation |
1.151 |
2 |
3 |
ClCO |
carbonyl monochloride |
1.180 |
2 |
3 |
HOCO |
Hydrocarboxyl radical |
1.395 |
1 |
2 |
|
|
1.216 |
1 |
3 |
HCCO |
ketenyl radical |
1.224 |
1 |
3 |
HFCO+ |
formyl fluoride cation |
1.269 |
1 |
2 |
HCOOH |
Formic acid |
1.388 |
1 |
2 |
|
|
1.231 |
1 |
3 |
C2H2O |
Oxirene |
1.593 |
1 |
2 |
|
|
1.593 |
1 |
3 |
CH2CO |
Ketene |
1.198 |
2 |
3 |
H2COO |
Dioxymethyl radical |
2.339 |
2 |
5 |
|
|
1.317 |
1 |
2 |
H2COO+ |
dioxymethyl cation |
2.400 |
2 |
5 |
|
|
1.298 |
1 |
2 |
CNOH3 |
1,2-oxaziridine |
1.477 |
1 |
3 |
HOCHNH |
hydroxymethylimine |
1.396 |
1 |
2 |
BH3CO |
Borane carbonyl |
1.170 |
2 |
3 |
CH2COH+ |
ketene, protonated |
1.249 |
2 |
3 |
CH2FOH |
fluoromethanol |
1.423 |
1 |
3 |
H2OH2CO |
water formaldehyde dimer |
1.250 |
3 |
5 |
CH3CHO |
Acetaldehyde |
1.240 |
1 |
3 |
CH3CHO+ |
acetaldehyde cation |
1.235 |
1 |
3 |
C2H4O |
Ethylene oxide |
1.509 |
1 |
2 |
|
|
1.509 |
1 |
3 |
C2H4O+ |
ethylene oxide cation |
1.578 |
1 |
2 |
|
|
1.578 |
1 |
3 |
NH2CHOH+ |
Formamide, O-protonated |
1.319 |
1 |
2 |
CH3CHOH |
1-hydroxy-ethyl radical |
1.417 |
1 |
3 |
CH3CHOH+ |
acetaldehyde, protonated |
1.303 |
1 |
3 |
NH2CH2OH |
aminomethanol |
1.482 |
2 |
3 |
H2OCH3OH |
water methanol dimer |
1.483 |
3 |
6 |
CH3OHH2O |
methanol water dimer |
1.449 |
2 |
4 |
CH3CH2OH |
Ethanol |
1.468 |
2 |
3 |
CH3OCH3 |
Dimethyl ether |
1.461 |
1 |
2 |
|
|
1.461 |
1 |
3 |
C3O |
Tricarbon monoxide |
1.190 |
3 |
4 |
CF2O |
Carbonic difluoride |
1.205 |
1 |
2 |
CF2O+ |
Carbonic difluoride cation |
1.294 |
1 |
2 |
C2H2O2 |
Ethanedial |
1.240 |
1 |
5 |
|
|
1.240 |
2 |
6 |
C3H2O |
Propadienal |
1.212 |
3 |
4 |
HOCH2CN |
cyanomethanol |
1.465 |
1 |
3 |
NH2COOH |
Carbamic acid |
1.241 |
1 |
2 |
|
|
1.410 |
1 |
4 |
CH3NCO |
methylisocyante |
1.211 |
3 |
4 |
HCOOHH2O |
Formic acid water dimer |
1.275 |
4 |
5 |
|
|
1.334 |
2 |
4 |
H2OHCOOH |
Water formic acid dimer 1 |
1.227 |
6 |
7 |
|
|
1.415 |
3 |
6 |
H2OHCOOH |
Water formic acid dimer 2 |
1.373 |
5 |
6 |
|
|
1.246 |
3 |
5 |
NH2CONH2 |
Urea |
1.250 |
1 |
2 |
CH2CHCHO |
Acrolein |
1.245 |
1 |
4 |
NH3COOH+ |
protonated Carbamic acid |
1.207 |
1 |
2 |
|
|
1.340 |
1 |
4 |
NH2COOH2+ |
Carbamic acid, O-protonated |
1.331 |
1 |
2 |
|
|
1.324 |
1 |
4 |
HCONHCH3 |
N-methylformamide |
1.248 |
1 |
2 |
CH3COCH2 |
Acetonyl radical |
1.273 |
1 |
2 |
CH5N2O+ |
urea, N-protonated |
1.212 |
1 |
2 |
CH3C(OH)=NH |
Ethaninidic acid |
1.393 |
1 |
4 |
H2NCOHNH2+ |
urea, protonated |
1.344 |
1 |
2 |
CH2FCH2OH |
2-fluoroethanol |
1.463 |
1 |
3 |
CH2ClCH2OH |
2-Chloroethanol |
1.467 |
1 |
4 |
CH3COCH3 |
Acetone |
1.243 |
1 |
2 |
C3H6O |
2-Propen-1-ol |
1.471 |
1 |
4 |
CH3CH2CHO |
Propanal |
1.241 |
3 |
4 |
C3H6O |
Oxetane |
1.518 |
1 |
3 |
|
|
1.518 |
1 |
4 |
C3H5OH |
Cyclopropanol |
1.438 |
1 |
4 |
C3H6O |
Acetone enol |
1.400 |
2 |
4 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
1.575 |
1 |
4 |
H2OCH3OCH3 |
water dimethylether dimer |
1.475 |
3 |
4 |
|
|
1.462 |
3 |
5 |
C3H7OH |
1-Propanol |
1.471 |
3 |
4 |
CH3OC2H5 |
Ethane, methoxy- |
1.461 |
1 |
2 |
|
|
1.467 |
2 |
3 |
C3O2 |
Carbon suboxide |
1.200 |
2 |
4 |
|
|
1.200 |
3 |
5 |
BeCO3 |
Beryllium Carbonate |
1.209 |
1 |
2 |
|
|
1.472 |
1 |
4 |
|
|
1.472 |
1 |
5 |
MgCO3 |
Magnesium Carbonate |
1.227 |
1 |
2 |
|
|
1.435 |
1 |
4 |
|
|
1.435 |
1 |
5 |
CHOOCHO |
diformyl ether |
1.218 |
2 |
4 |
|
|
1.218 |
3 |
5 |
|
|
1.423 |
1 |
2 |
|
|
1.423 |
1 |
3 |
CHCl2CHO |
dichloroacetaldehyde |
1.231 |
2 |
6 |
C3H3NO |
Isoxazole |
1.391 |
3 |
5 |
C3H3NO |
Oxazole |
1.399 |
1 |
2 |
|
|
1.410 |
1 |
5 |
C4H4O |
Furan |
1.411 |
1 |
2 |
|
|
1.411 |
1 |
3 |
CH3COCCH |
3-butyn-2-one |
1.249 |
2 |
3 |
CH3OCH2CN |
Methoxyacetonitrile |
1.475 |
1 |
2 |
|
|
1.462 |
2 |
3 |
HCOOC2H5 |
Ethyl formate |
1.234 |
4 |
5 |
|
|
1.503 |
2 |
3 |
|
|
1.385 |
3 |
4 |
C4H10O |
Methyl propyl ether |
1.461 |
1 |
2 |
|
|
1.465 |
2 |
3 |
CF3OF |
Trifluoromethylhypofluorite |
1.428 |
1 |
2 |
ClCOClCO |
Oxalyl chloride |
1.207 |
1 |
3 |
|
|
1.207 |
2 |
4 |
C2H2O4 |
Oxalic Acid |
1.358 |
1 |
3 |
|
|
1.358 |
2 |
4 |
|
|
1.242 |
1 |
5 |
|
|
1.242 |
2 |
6 |
C3H2O3 |
vinylene carbonate |
1.212 |
1 |
2 |
|
|
1.432 |
1 |
3 |
|
|
1.432 |
1 |
4 |
|
|
1.424 |
3 |
5 |
|
|
1.424 |
4 |
6 |
C4H3ClO |
Furan, 2-chloro |
1.396 |
1 |
5 |
|
|
1.420 |
4 |
5 |
C2H4O4 |
Formic acid dimer |
1.274 |
1 |
3 |
|
|
1.274 |
2 |
4 |
|
|
1.316 |
1 |
5 |
|
|
1.316 |
2 |
6 |
C2H5NO3 |
Nitric acid, ethyl ester |
1.492 |
2 |
5 |
C4H6O2 |
γ–Butyrolactone |
1.491 |
4 |
5 |
|
|
1.419 |
1 |
5 |
|
|
1.225 |
1 |
6 |
C3H6O3 |
1,3,5-Trioxane |
1.462 |
1 |
4 |
|
|
1.462 |
2 |
4 |
|
|
1.462 |
3 |
5 |
|
|
1.462 |
1 |
5 |
|
|
1.462 |
3 |
6 |
|
|
1.462 |
2 |
6 |
C5H6O |
Pentadienal |
1.248 |
1 |
2 |
HCONH2CN2H4 |
formamide aminomethanimine dimer |
1.273 |
4 |
5 |
NH(CH3)CONH(CH3) |
Urea, N,N'-dimethyl- |
1.259 |
1 |
2 |
C5H8O |
Cyclopentanone |
1.238 |
1 |
2 |
C4H8O2 |
Ethyl acetate |
1.398 |
2 |
3 |
|
|
1.237 |
2 |
4 |
|
|
1.497 |
3 |
5 |
C5H8O |
Methyl cyclopropyl ketone |
1.250 |
1 |
2 |
C4H8O2 |
Butanoic acid |
1.402 |
1 |
5 |
|
|
1.235 |
1 |
6 |
C5H10O |
2-methylbutyraldehyde |
1.241 |
1 |
6 |
C5H10O |
3-Pentanone |
1.246 |
1 |
2 |
CF3COF |
trifluoroacetyl fluoride |
1.210 |
2 |
3 |
CF3COO- |
trifluoro acetate anion |
1.273 |
2 |
6 |
|
|
1.277 |
2 |
7 |
C5H4O2 |
furfural |
1.250 |
6 |
7 |
|
|
1.401 |
1 |
2 |
|
|
1.416 |
1 |
4 |
C6H6O |
2,5-Cyclohexadienone |
1.257 |
1 |
7 |
C5H8O2 |
Acetylacetone |
1.244 |
2 |
6 |
|
|
1.244 |
3 |
7 |
C6H12O |
Oxepane |
1.465 |
1 |
2 |
|
|
1.476 |
1 |
7 |
C6H5CHO |
benzaldehyde |
1.247 |
7 |
8 |
C5H9NO2 |
Proline |
1.232 |
6 |
7 |
|
|
1.379 |
6 |
8 |
C3H3N3O3 |
cyanuric acid |
1.239 |
1 |
7 |
|
|
1.239 |
2 |
8 |
|
|
1.239 |
3 |
9 |
C6H12O6 |
Inositol |
1.453 |
1 |
7 |
|
|
1.453 |
2 |
8 |
|
|
1.453 |
3 |
9 |
|
|
1.453 |
4 |
10 |
|
|
1.453 |
5 |
11 |
|
|
1.453 |
6 |
12 |